ITR Computational Design and Optimization of Novel Multiferroics

该奖项是根据ITR招标（NSF-02-168）提交的“小型”类提案获得的。它支持旨在阐明多功能材料新现象的计算和理论研究和教育。基于所获得的理解，PI将尝试设计具有特定功能的新材料。研究将集中在磁电材料，特别是磁有序铁电体。这项工作将解决的具体问题包括：(1)反铁磁六方钙钛矿锰矿中不寻常的铁电性的起源是什么？(2)这些“替代”铁电材料是否更广泛，我们对它们的理解是否可以用于设计新的铁电材料？(3)自相互作用修正的交换相关泛函能否在密度泛函的形式体系中准确预测磁性材料的性质？PI将使用的方法之一是标准密度泛函理论和密度泛函线性响应实现的结合。PI将有助于密度泛函理论方法的扩展，包括开发交换相关泛函的自相互作用校正改进以及将自旋轨道耦合纳入平面波伪势形式主义。在这项工作过程中开发的计算机代码将提供给更广泛的材料界。该合同是根据ITR招标NSF-02-168提交的“小型”类提案授予的。它支持对一类多功能或智能材料的计算和理论研究和教育，这些材料同时具有铁电性和磁性。该研究将使用计算方法，并涉及开发新的算法来扩展和改进基于密度泛函理论的方法。由此产生的计算机代码将提供给更广泛的材料科学界。磁电子多铁性材料在自旋电子学和计算机存储介质方面具有潜在的应用前景，并可能影响未来几代信息技术。该奖项涉及研究生水平的教育，并有助于培养下一代计算材料科学家。＊＊＊

This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational and theoretical research and education aiming to elucidate novel phenomena in multifunctional materials. Based on the understanding obtained, the PI will attempt to design new materials with specific functionality. Research will focus on magnetoelectric materials, in particular magnetically ordered ferroelectrics. Specific questions that will be addressed by this work include: (1) What is the origin of the unusual ferroelectricity in the antiferromagentic hexagonal perovskite manganites? (2) Are these 'alternative' ferroelectric materials more widespread, and can our understanding of them be used to design novel ferroelectric materials? (3) Does a self-interaction corrected exchange-correlation functional predict the properties of magnetic materials accurately within the density functional formalism? Among the methods that the PI will use is a combination of standard density functional theory and density functional linear response implementations. The PI will contribute to extensions of density functional theory methods, including developing a self-interaction-corrected improvement to the exchange-correlation functional and incorporating spin-orbit coupling into the plane-wave pseudopotential formalism. Computer codes developed in the course of this work will be made available to the broader materials community. %%%This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational and theoretical research and education on a class of multifunctional or smart materials that are at once ferroelectric and magnetic. The research will use computational methods and involves developing new algorithms to extend and improve density functional theory based methods. Resulting computer codes will be made available to the broader materials science community. Magnetoelectronic multiferroic materials have potential applications to spintronics and computer memory media and may impact future generations of information technology. This award involves graduate level education and helps to train the next generation of computational materials scientists. ***